Hello, In an attempt to compare some data obtained with IBI to RE, I am trying to start a relative entropy iteration for the same system. However, I do not know how to generate the initial parameters (aka CG-CG.param.init file) for my system (which would comprise 10 different interaction types).
Initially I thought VOTCA would be able to generate the necessary *.param.init files based on my initial potentials provided as *.pot.in (the IBI results) and/or distributions (*.dist.tgt). But it seems not to be the case, as it complaints in the inverse.log about missing *.param.init files. Can anyone suggest a workaround? - I googled and searched here but did not find anything regrading a practical way of creating those files (nor in the manual). Please note: my question is very practical - I know how fit numerical data with regular cubic splines, say in Grace, but VOTCA is using B-splines which are more general (which is good!) but also more involved, so I guess the coefficients of cubic splines cannot be used as initial "guess" for the RE iteration. I essentially need to know what software could do that - ? Thanks in advance! Andrey -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
